REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3grb_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT AVVTNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.998 174.990 0.014 0.000 1.270 10 C CA 0.000 59.032 59.018 0.024 0.000 1.963 10 C CB 0.000 27.746 27.740 0.010 0.000 2.134 11 P HA 0.022 nan 4.420 nan 0.000 0.218 11 P C -0.080 177.145 177.300 -0.124 0.000 1.149 11 P CA 1.006 64.139 63.100 0.054 0.000 0.817 11 P CB 0.388 32.138 31.700 0.085 0.000 0.785 12 L N -0.812 120.236 121.223 -0.292 0.000 2.470 12 L HA 0.504 4.845 4.340 0.001 0.000 0.268 12 L C -1.310 175.424 176.870 -0.226 0.000 0.964 12 L CA -0.689 53.937 54.840 -0.357 0.000 0.839 12 L CB 1.991 43.660 42.059 -0.650 0.000 1.276 12 L HN -0.114 nan 8.230 nan 0.000 0.403 13 M N 4.680 124.161 119.600 -0.198 0.000 2.446 13 M HA 0.542 5.023 4.480 0.001 0.000 0.294 13 M C -2.032 174.142 176.300 -0.209 0.000 1.158 13 M CA -0.528 54.620 55.300 -0.254 0.000 0.899 13 M CB 2.325 34.735 32.600 -0.317 0.000 1.687 13 M HN 0.288 nan 8.290 nan 0.000 0.455 14 V N 4.282 124.067 119.914 -0.214 0.000 2.540 14 V HA 0.555 4.675 4.120 0.001 0.000 0.302 14 V C -0.589 175.411 176.094 -0.157 0.000 1.035 14 V CA -0.799 61.410 62.300 -0.151 0.000 0.873 14 V CB 2.033 33.788 31.823 -0.114 0.000 0.992 14 V HN 0.832 nan 8.190 nan 0.000 0.428 15 K N 3.606 123.936 120.400 -0.116 0.000 2.397 15 K HA 0.797 5.118 4.320 0.001 0.000 0.253 15 K C -1.818 174.741 176.600 -0.069 0.000 0.932 15 K CA -0.488 55.743 56.287 -0.092 0.000 0.795 15 K CB 2.170 34.625 32.500 -0.075 0.000 1.159 15 K HN 0.486 nan 8.250 nan 0.000 0.424 16 V N 5.711 125.582 119.914 -0.071 0.000 2.531 16 V HA 0.450 4.570 4.120 0.001 0.000 0.301 16 V C -0.545 175.516 176.094 -0.055 0.000 1.034 16 V CA -0.883 61.369 62.300 -0.079 0.000 0.865 16 V CB 1.415 33.156 31.823 -0.138 0.000 0.995 16 V HN 0.692 nan 8.190 nan 0.000 0.424 17 L N 3.160 124.373 121.223 -0.017 0.000 2.346 17 L HA 0.595 4.936 4.340 0.001 0.000 0.274 17 L C -0.515 176.394 176.870 0.065 0.000 1.007 17 L CA -0.611 54.243 54.840 0.023 0.000 0.818 17 L CB 2.162 44.248 42.059 0.045 0.000 1.284 17 L HN 0.574 nan 8.230 nan 0.000 0.424 18 D N 1.938 122.407 120.400 0.113 0.000 2.380 18 D HA 0.275 4.916 4.640 0.001 0.000 0.230 18 D C 0.602 177.058 176.300 0.259 0.000 1.154 18 D CA -0.223 53.934 54.000 0.262 0.000 0.859 18 D CB 1.959 42.954 40.800 0.325 0.000 1.045 18 D HN 0.604 nan 8.370 nan 0.000 0.495 19 A N 3.318 126.298 122.820 0.267 0.000 2.167 19 A HA 0.022 4.343 4.320 0.001 0.000 0.214 19 A C 1.881 179.556 177.584 0.152 0.000 1.151 19 A CA 0.455 52.594 52.037 0.170 0.000 0.735 19 A CB 0.129 19.211 19.000 0.137 0.000 0.802 19 A HN 0.489 nan 8.150 nan 0.000 0.467 20 V N -0.522 119.525 119.914 0.221 0.000 2.426 20 V HA -0.076 4.044 4.120 0.001 0.000 0.242 20 V C 2.286 178.475 176.094 0.158 0.000 1.036 20 V CA 1.686 64.080 62.300 0.157 0.000 1.044 20 V CB -0.558 31.366 31.823 0.167 0.000 0.688 20 V HN 0.512 nan 8.190 nan 0.000 0.462 21 R N 0.206 120.831 120.500 0.208 0.000 2.312 21 R HA 0.318 4.658 4.340 0.001 0.000 0.205 21 R C 1.305 177.672 176.300 0.112 0.000 0.904 21 R CA 0.620 56.807 56.100 0.146 0.000 1.052 21 R CB 0.370 30.759 30.300 0.148 0.000 1.014 21 R HN 0.534 nan 8.270 nan 0.000 0.503 22 G N 1.559 110.430 108.800 0.119 0.000 2.298 22 G HA2 -0.245 3.716 3.960 0.001 0.000 0.287 22 G HA3 -0.245 3.716 3.960 0.001 0.000 0.287 22 G C -0.438 174.510 174.900 0.080 0.000 1.075 22 G CA 0.344 45.497 45.100 0.089 0.000 0.960 22 G HN 0.272 nan 8.290 nan 0.000 0.502 23 S N 0.263 116.022 115.700 0.097 0.000 2.564 23 S HA 0.770 5.240 4.470 0.001 0.000 0.274 23 S C -2.681 171.966 174.600 0.078 0.000 1.124 23 S CA -1.116 57.133 58.200 0.081 0.000 0.869 23 S CB 3.074 66.328 63.200 0.088 0.000 1.105 23 S HN 0.215 nan 8.310 nan 0.000 0.472 24 P HA 0.199 nan 4.420 nan 0.000 0.267 24 P C -1.165 176.158 177.300 0.039 0.000 1.200 24 P CA -0.212 62.907 63.100 0.033 0.000 0.772 24 P CB 0.168 31.881 31.700 0.022 0.000 0.855 25 A N 4.014 126.821 122.820 -0.022 0.000 2.279 25 A HA 0.456 4.777 4.320 0.001 0.000 0.306 25 A C 0.192 177.740 177.584 -0.059 0.000 1.300 25 A CA -0.524 51.457 52.037 -0.093 0.000 0.925 25 A CB -0.731 18.019 19.000 -0.416 0.000 1.152 25 A HN 0.445 nan 8.150 nan 0.000 0.544 26 I N 2.140 122.734 120.570 0.040 0.000 2.437 26 I HA 0.254 4.425 4.170 0.001 0.000 0.298 26 I C 0.229 176.358 176.117 0.021 0.000 0.984 26 I CA -0.644 60.668 61.300 0.020 0.000 1.214 26 I CB 1.111 39.129 38.000 0.030 0.000 1.365 26 I HN 0.722 nan 8.210 nan 0.000 0.469 27 N N 2.300 120.993 118.700 -0.011 0.000 2.747 27 N HA -0.136 4.605 4.740 0.001 0.000 0.249 27 N C -0.766 174.727 175.510 -0.029 0.000 1.107 27 N CA 0.409 53.449 53.050 -0.017 0.000 0.707 27 N CB -1.022 37.463 38.487 -0.003 0.000 1.054 27 N HN 0.256 nan 8.380 nan 0.000 0.555 28 V N 0.599 120.473 119.914 -0.066 0.000 2.432 28 V HA 0.574 4.695 4.120 0.001 0.000 0.275 28 V C 1.020 177.048 176.094 -0.110 0.000 1.043 28 V CA -0.736 61.500 62.300 -0.106 0.000 0.925 28 V CB 1.552 33.240 31.823 -0.225 0.000 0.985 28 V HN 0.362 nan 8.190 nan 0.000 0.466 29 A N 5.335 128.098 122.820 -0.095 0.000 2.462 29 A HA 0.586 4.907 4.320 0.001 0.000 0.243 29 A C -0.336 177.150 177.584 -0.162 0.000 1.076 29 A CA -0.100 51.853 52.037 -0.139 0.000 0.773 29 A CB 0.357 19.292 19.000 -0.108 0.000 1.010 29 A HN 0.721 nan 8.150 nan 0.000 0.493 30 V N 4.330 124.090 119.914 -0.256 0.000 2.638 30 V HA 0.377 4.497 4.120 0.001 0.000 0.306 30 V C -0.608 175.262 176.094 -0.373 0.000 1.052 30 V CA -0.641 61.532 62.300 -0.212 0.000 0.885 30 V CB 1.707 33.439 31.823 -0.152 0.000 0.999 30 V HN 0.958 nan 8.190 nan 0.000 0.424 31 H N 2.811 121.803 119.070 -0.129 0.000 2.489 31 H HA 0.646 5.202 4.556 0.001 0.000 0.343 31 H C -0.985 174.157 175.328 -0.309 0.000 1.086 31 H CA -0.458 55.432 56.048 -0.264 0.000 1.198 31 H CB 2.474 32.063 29.762 -0.288 0.000 1.490 31 H HN 0.403 nan 8.280 nan 0.000 0.504 32 V N 4.498 124.254 119.914 -0.263 0.000 2.513 32 V HA 0.373 4.494 4.120 0.001 0.000 0.299 32 V C -0.508 175.397 176.094 -0.314 0.000 1.035 32 V CA -0.601 61.629 62.300 -0.117 0.000 0.889 32 V CB 1.121 33.031 31.823 0.145 0.000 0.988 32 V HN 0.481 nan 8.190 nan 0.000 0.440 33 F N 2.366 122.367 119.950 0.086 0.000 2.588 33 F HA 0.716 5.244 4.527 0.001 0.000 0.314 33 F C 0.084 175.950 175.800 0.109 0.000 1.069 33 F CA -0.815 57.266 58.000 0.135 0.000 0.931 33 F CB 1.986 41.006 39.000 0.033 0.000 1.260 33 F HN 0.292 nan 8.300 nan 0.000 0.465 34 R N 1.751 122.426 120.500 0.292 0.000 2.599 34 R HA 0.361 4.702 4.340 0.001 0.000 0.295 34 R C -0.894 175.416 176.300 0.017 0.000 0.963 34 R CA -0.958 55.032 56.100 -0.184 0.000 0.883 34 R CB 1.396 31.416 30.300 -0.467 0.000 1.171 34 R HN 0.411 nan 8.270 nan 0.000 0.450 35 K N 2.495 122.773 120.400 -0.204 0.000 2.379 35 K HA 0.228 4.549 4.320 0.001 0.000 0.284 35 K C -0.736 175.674 176.600 -0.318 0.000 1.044 35 K CA 0.160 56.145 56.287 -0.503 0.000 0.974 35 K CB 1.190 33.260 32.500 -0.717 0.000 0.962 35 K HN 0.714 nan 8.250 nan 0.000 0.474 36 A N 2.797 125.455 122.820 -0.270 0.000 2.256 36 A HA 0.584 4.904 4.320 0.001 0.000 0.318 36 A C 1.063 178.538 177.584 -0.182 0.000 1.103 36 A CA 0.200 52.136 52.037 -0.168 0.000 0.860 36 A CB 0.771 19.717 19.000 -0.089 0.000 1.182 36 A HN 0.720 nan 8.150 nan 0.000 0.501 37 A N 0.076 122.822 122.820 -0.124 0.000 2.070 37 A HA -0.085 4.236 4.320 0.001 0.000 0.220 37 A C 1.055 178.573 177.584 -0.110 0.000 1.159 37 A CA 1.931 53.902 52.037 -0.110 0.000 0.656 37 A CB -0.624 18.331 19.000 -0.075 0.000 0.800 37 A HN 0.817 nan 8.150 nan 0.000 0.453 38 D N -1.756 118.579 120.400 -0.109 0.000 2.336 38 D HA 0.139 4.779 4.640 0.001 0.000 0.228 38 D C -0.327 175.891 176.300 -0.136 0.000 1.120 38 D CA 0.359 54.299 54.000 -0.100 0.000 0.839 38 D CB -0.252 40.504 40.800 -0.073 0.000 0.932 38 D HN 0.240 nan 8.370 nan 0.000 0.509 39 D N -0.402 119.881 120.400 -0.195 0.000 3.090 39 D HA -0.142 4.499 4.640 0.001 0.000 0.215 39 D C -0.328 175.761 176.300 -0.351 0.000 1.140 39 D CA 1.415 55.249 54.000 -0.277 0.000 0.937 39 D CB -1.831 38.847 40.800 -0.204 0.000 1.108 39 D HN 0.570 nan 8.370 nan 0.000 0.420 40 T N -3.240 111.142 114.554 -0.288 0.000 2.928 40 T HA 0.542 4.893 4.350 0.001 0.000 0.284 40 T C 0.154 174.680 174.700 -0.289 0.000 1.008 40 T CA -0.735 61.223 62.100 -0.236 0.000 1.057 40 T CB 1.208 70.025 68.868 -0.084 0.000 1.018 40 T HN 0.154 nan 8.240 nan 0.000 0.493 41 W N 1.459 122.700 121.300 -0.098 0.000 2.358 41 W HA 0.386 5.047 4.660 0.001 0.000 0.307 41 W C 0.719 177.292 176.519 0.090 0.000 1.203 41 W CA -0.610 56.688 57.345 -0.078 0.000 1.279 41 W CB 0.572 29.830 29.460 -0.336 0.000 1.264 41 W HN 0.765 nan 8.180 nan 0.000 0.474 42 E N 5.674 126.106 120.200 0.387 0.000 2.200 42 E HA 0.246 4.597 4.350 0.001 0.000 0.283 42 E C -2.114 174.754 176.600 0.448 0.000 1.015 42 E CA -2.385 54.212 56.400 0.328 0.000 0.819 42 E CB 1.007 30.819 29.700 0.186 0.000 1.081 42 E HN -0.002 nan 8.360 nan 0.000 0.397 43 P HA -0.057 nan 4.420 nan 0.000 0.264 43 P C -0.945 176.442 177.300 0.144 0.000 1.183 43 P CA 0.510 63.686 63.100 0.127 0.000 0.763 43 P CB 0.310 32.059 31.700 0.081 0.000 0.807 44 F N 3.009 122.901 119.950 -0.097 0.000 2.640 44 F HA 0.588 5.115 4.527 0.001 0.000 0.285 44 F C -0.011 175.769 175.800 -0.034 0.000 1.031 44 F CA 0.525 58.529 58.000 0.006 0.000 1.240 44 F CB 0.567 39.644 39.000 0.128 0.000 1.011 44 F HN 0.407 nan 8.300 nan 0.000 0.656 45 A N -0.164 122.607 122.820 -0.081 0.000 2.583 45 A HA 0.623 4.943 4.320 0.001 0.000 0.292 45 A C -1.076 176.420 177.584 -0.148 0.000 1.045 45 A CA 0.052 51.990 52.037 -0.166 0.000 0.672 45 A CB 0.407 19.305 19.000 -0.169 0.000 1.283 45 A HN 0.591 nan 8.150 nan 0.000 0.419 46 S N -0.616 114.985 115.700 -0.166 0.000 2.643 46 S HA 1.011 5.482 4.470 0.001 0.000 0.270 46 S C -0.097 174.386 174.600 -0.194 0.000 1.166 46 S CA 0.164 58.227 58.200 -0.228 0.000 0.815 46 S CB 1.099 64.126 63.200 -0.288 0.000 1.139 46 S HN 2.812 nan 8.310 nan 0.000 0.472 47 G N 0.126 108.788 108.800 -0.230 0.000 2.317 47 G HA2 0.482 4.443 3.960 0.001 0.000 0.293 47 G HA3 0.482 4.443 3.960 0.001 0.000 0.293 47 G C -2.413 172.389 174.900 -0.163 0.000 1.287 47 G CA -0.924 44.079 45.100 -0.161 0.000 0.850 47 G HN 0.736 nan 8.290 nan 0.000 0.515 48 K N 0.243 120.576 120.400 -0.112 0.000 2.375 48 K HA 0.631 4.952 4.320 0.001 0.000 0.249 48 K C 0.076 176.631 176.600 -0.074 0.000 0.942 48 K CA -0.644 55.584 56.287 -0.098 0.000 0.806 48 K CB 2.147 34.602 32.500 -0.075 0.000 1.227 48 K HN 0.850 nan 8.250 nan 0.000 0.430 49 T N -1.016 113.492 114.554 -0.077 0.000 2.903 49 T HA 0.056 4.406 4.350 0.001 0.000 0.314 49 T C 0.834 175.517 174.700 -0.029 0.000 1.078 49 T CA -0.628 61.437 62.100 -0.058 0.000 1.114 49 T CB 0.819 69.641 68.868 -0.076 0.000 0.987 49 T HN 0.603 nan 8.240 nan 0.000 0.548 50 S N 1.311 117.008 115.700 -0.005 0.000 2.640 50 S HA 0.196 4.667 4.470 0.001 0.000 0.262 50 S C 1.092 175.695 174.600 0.005 0.000 1.232 50 S CA -0.715 57.490 58.200 0.008 0.000 0.988 50 S CB 0.247 63.469 63.200 0.037 0.000 1.034 50 S HN 0.787 nan 8.310 nan 0.000 0.569 51 E N 0.449 120.653 120.200 0.006 0.000 2.333 51 E HA -0.089 4.261 4.350 0.001 0.000 0.198 51 E C 1.634 178.242 176.600 0.013 0.000 1.007 51 E CA 1.192 57.596 56.400 0.008 0.000 0.845 51 E CB -0.202 29.500 29.700 0.004 0.000 0.766 51 E HN 0.758 nan 8.360 nan 0.000 0.507 52 S N -1.084 114.627 115.700 0.019 0.000 2.556 52 S HA 0.232 4.702 4.470 0.001 0.000 0.216 52 S C 1.465 176.076 174.600 0.019 0.000 0.970 52 S CA 0.220 58.434 58.200 0.025 0.000 0.912 52 S CB 0.669 63.892 63.200 0.038 0.000 0.790 52 S HN 0.301 nan 8.310 nan 0.000 0.504 53 G N 0.662 109.465 108.800 0.005 0.000 2.148 53 G HA2 -0.239 3.721 3.960 0.001 0.000 0.254 53 G HA3 -0.239 3.721 3.960 0.001 0.000 0.254 53 G C -0.306 174.574 174.900 -0.034 0.000 0.981 53 G CA 0.253 45.340 45.100 -0.022 0.000 0.670 53 G HN 0.625 nan 8.290 nan 0.000 0.528 54 E N -0.728 119.471 120.200 -0.003 0.000 2.202 54 E HA 0.706 5.057 4.350 0.001 0.000 0.272 54 E C -0.390 176.194 176.600 -0.027 0.000 0.951 54 E CA -0.811 55.569 56.400 -0.034 0.000 0.813 54 E CB 2.160 31.893 29.700 0.055 0.000 1.151 54 E HN 0.152 nan 8.360 nan 0.000 0.398 55 L N 3.677 124.813 121.223 -0.145 0.000 2.372 55 L HA 0.360 4.700 4.340 0.001 0.000 0.273 55 L C -0.974 175.789 176.870 -0.178 0.000 0.989 55 L CA -0.442 54.341 54.840 -0.096 0.000 0.841 55 L CB 0.657 42.649 42.059 -0.111 0.000 1.225 55 L HN 0.610 nan 8.230 nan 0.000 0.414 56 H N 2.573 121.604 119.070 -0.065 0.000 2.651 56 H HA 0.372 4.928 4.556 0.001 0.000 0.353 56 H C 0.678 175.965 175.328 -0.068 0.000 1.178 56 H CA 0.282 56.292 56.048 -0.063 0.000 1.224 56 H CB 2.246 31.978 29.762 -0.050 0.000 1.702 56 H HN 0.798 nan 8.280 nan 0.000 0.550 57 G N 1.067 109.899 108.800 0.054 0.000 2.136 57 G HA2 -0.258 3.703 3.960 0.001 0.000 0.242 57 G HA3 -0.258 3.703 3.960 0.001 0.000 0.242 57 G C 1.033 175.902 174.900 -0.052 0.000 0.989 57 G CA 0.499 45.598 45.100 -0.002 0.000 0.682 57 G HN 0.535 nan 8.290 nan 0.000 0.522 58 L N -0.921 120.256 121.223 -0.077 0.000 2.083 58 L HA 0.197 4.537 4.340 0.001 0.000 0.209 58 L C 1.689 178.478 176.870 -0.136 0.000 1.083 58 L CA 2.037 56.813 54.840 -0.106 0.000 0.752 58 L CB -0.035 41.963 42.059 -0.100 0.000 0.899 58 L HN 0.465 nan 8.230 nan 0.000 0.433 59 T N -2.295 112.190 114.554 -0.114 0.000 2.762 59 T HA 0.402 4.753 4.350 0.001 0.000 0.301 59 T C -0.908 173.774 174.700 -0.029 0.000 1.299 59 T CA -0.338 61.703 62.100 -0.098 0.000 1.005 59 T CB 1.597 70.458 68.868 -0.011 0.000 1.377 59 T HN 0.135 nan 8.240 nan 0.000 0.504 60 T N -0.801 113.772 114.554 0.032 0.000 2.940 60 T HA 0.502 4.853 4.350 0.001 0.000 0.288 60 T C 1.053 175.844 174.700 0.152 0.000 1.033 60 T CA -0.605 61.535 62.100 0.066 0.000 1.033 60 T CB 1.701 70.597 68.868 0.046 0.000 1.079 60 T HN 0.730 nan 8.240 nan 0.000 0.496 61 E N 0.608 120.893 120.200 0.142 0.000 2.097 61 E HA -0.242 4.108 4.350 0.001 0.000 0.196 61 E C 1.761 178.476 176.600 0.193 0.000 1.000 61 E CA 1.770 58.282 56.400 0.187 0.000 0.804 61 E CB 0.069 29.847 29.700 0.130 0.000 0.740 61 E HN 0.773 nan 8.360 nan 0.000 0.454 62 E N 0.294 120.581 120.200 0.144 0.000 2.158 62 E HA -0.174 4.176 4.350 0.001 0.000 0.191 62 E C 1.690 178.393 176.600 0.171 0.000 0.982 62 E CA 0.808 57.286 56.400 0.130 0.000 0.823 62 E CB -0.316 29.436 29.700 0.088 0.000 0.766 62 E HN 0.380 nan 8.360 nan 0.000 0.468 63 E N -0.229 120.094 120.200 0.204 0.000 2.216 63 E HA -0.049 4.302 4.350 0.001 0.000 0.192 63 E C -0.058 176.854 176.600 0.520 0.000 0.988 63 E CA -0.005 56.554 56.400 0.266 0.000 0.834 63 E CB 0.003 29.790 29.700 0.145 0.000 0.772 63 E HN 0.044 nan 8.360 nan 0.000 0.479 64 F N 2.398 122.519 119.950 0.285 0.000 2.659 64 F HA 0.115 4.643 4.527 0.000 0.000 0.360 64 F C 0.118 176.021 175.800 0.172 0.000 1.218 64 F CA -1.315 56.837 58.000 0.253 0.000 1.317 64 F CB -0.669 38.402 39.000 0.118 0.000 1.697 64 F HN -0.287 nan 8.300 nan 0.000 0.637 65 V N 0.446 120.501 119.914 0.235 0.000 3.185 65 V HA 0.246 4.367 4.120 0.001 0.000 0.305 65 V C 0.556 176.641 176.094 -0.016 0.000 1.090 65 V CA -1.081 61.270 62.300 0.086 0.000 1.107 65 V CB 0.496 32.395 31.823 0.126 0.000 1.061 65 V HN 0.429 nan 8.190 nan 0.000 0.480 66 E N 1.365 121.540 120.200 -0.042 0.000 2.414 66 E HA 0.480 4.831 4.350 0.001 0.000 0.263 66 E C 0.365 176.942 176.600 -0.039 0.000 1.000 66 E CA 0.944 57.314 56.400 -0.049 0.000 0.914 66 E CB 0.729 30.409 29.700 -0.035 0.000 0.948 66 E HN 1.173 nan 8.360 nan 0.000 0.444 67 G N 1.854 110.631 108.800 -0.039 0.000 2.317 67 G HA2 0.247 4.207 3.960 0.001 0.000 0.293 67 G HA3 0.247 4.207 3.960 0.001 0.000 0.293 67 G C -1.404 173.376 174.900 -0.201 0.000 1.287 67 G CA -1.006 43.981 45.100 -0.188 0.000 0.850 67 G HN 0.390 nan 8.290 nan 0.000 0.515 68 I N 0.732 121.104 120.570 -0.331 0.000 2.354 68 I HA 0.461 4.632 4.170 0.001 0.000 0.292 68 I C -1.061 174.865 176.117 -0.319 0.000 0.989 68 I CA -0.634 60.540 61.300 -0.209 0.000 1.188 68 I CB 1.477 39.407 38.000 -0.115 0.000 1.342 68 I HN 0.375 nan 8.210 nan 0.000 0.457 69 Y N 4.978 125.042 120.300 -0.393 0.000 2.429 69 Y HA 0.455 5.006 4.550 0.001 0.000 0.342 69 Y C 0.030 175.671 175.900 -0.431 0.000 1.004 69 Y CA -0.730 57.081 58.100 -0.483 0.000 1.075 69 Y CB 1.935 39.769 38.460 -1.044 0.000 1.214 69 Y HN 0.408 nan 8.280 nan 0.000 0.455 70 K N 2.208 122.463 120.400 -0.241 0.000 2.292 70 K HA 0.727 5.047 4.320 0.001 0.000 0.257 70 K C -1.899 174.655 176.600 -0.077 0.000 0.940 70 K CA -0.617 55.436 56.287 -0.390 0.000 0.811 70 K CB 1.303 33.082 32.500 -1.201 0.000 1.120 70 K HN 0.528 nan 8.250 nan 0.000 0.428 71 V N 4.252 124.167 119.914 0.002 0.000 2.384 71 V HA 0.274 4.395 4.120 0.001 0.000 0.287 71 V C -0.686 175.405 176.094 -0.004 0.000 1.020 71 V CA -0.655 61.676 62.300 0.052 0.000 0.850 71 V CB 1.441 33.331 31.823 0.111 0.000 0.987 71 V HN 0.826 nan 8.190 nan 0.000 0.436 72 E N 5.180 125.391 120.200 0.017 0.000 2.158 72 E HA 0.547 4.897 4.350 0.001 0.000 0.271 72 E C -1.134 175.469 176.600 0.004 0.000 0.911 72 E CA -0.523 55.860 56.400 -0.029 0.000 0.767 72 E CB 2.470 32.099 29.700 -0.117 0.000 1.120 72 E HN 0.540 nan 8.360 nan 0.000 0.405 73 I N 2.346 122.911 120.570 -0.008 0.000 2.339 73 I HA 0.135 4.305 4.170 0.001 0.000 0.290 73 I C -0.099 176.043 176.117 0.041 0.000 0.994 73 I CA -0.652 60.633 61.300 -0.026 0.000 1.191 73 I CB 1.306 39.249 38.000 -0.095 0.000 1.343 73 I HN 0.451 nan 8.210 nan 0.000 0.458 74 D N 3.776 124.211 120.400 0.058 0.000 2.351 74 D HA 0.177 4.818 4.640 0.001 0.000 0.251 74 D C 0.860 177.137 176.300 -0.039 0.000 1.137 74 D CA 0.063 54.119 54.000 0.093 0.000 0.879 74 D CB 0.968 41.853 40.800 0.141 0.000 1.181 74 D HN 0.697 nan 8.370 nan 0.000 0.448 75 T N 0.002 114.534 114.554 -0.037 0.000 3.016 75 T HA 0.068 4.419 4.350 0.001 0.000 0.271 75 T C 1.570 176.259 174.700 -0.019 0.000 0.968 75 T CA -0.393 61.671 62.100 -0.060 0.000 0.891 75 T CB -0.027 68.899 68.868 0.096 0.000 1.149 75 T HN 0.383 nan 8.240 nan 0.000 0.524 76 K N 2.837 123.212 120.400 -0.041 0.000 2.015 76 K HA -0.194 4.127 4.320 0.001 0.000 0.216 76 K C 2.159 178.775 176.600 0.028 0.000 1.052 76 K CA 2.394 58.664 56.287 -0.029 0.000 0.937 76 K CB -0.359 32.093 32.500 -0.080 0.000 0.719 76 K HN 0.445 nan 8.250 nan 0.000 0.446 77 S N -1.289 114.408 115.700 -0.005 0.000 2.540 77 S HA 0.006 4.476 4.470 0.001 0.000 0.218 77 S C 1.556 176.113 174.600 -0.072 0.000 0.977 77 S CA -0.488 57.707 58.200 -0.008 0.000 0.918 77 S CB -0.207 62.984 63.200 -0.016 0.000 0.806 77 S HN 0.465 nan 8.310 nan 0.000 0.496 78 Y N 1.484 121.602 120.300 -0.303 0.000 2.315 78 Y HA -0.033 4.518 4.550 0.001 0.000 0.288 78 Y C 1.146 176.726 175.900 -0.534 0.000 1.154 78 Y CA 1.383 59.150 58.100 -0.555 0.000 1.229 78 Y CB -0.261 37.654 38.460 -0.909 0.000 0.980 78 Y HN 0.447 nan 8.280 nan 0.000 0.540 79 W N -0.428 120.871 121.300 -0.002 0.000 3.278 79 W HA 0.170 4.830 4.660 0.001 0.000 0.308 79 W C 2.229 178.722 176.519 -0.043 0.000 1.253 79 W CA -0.317 57.017 57.345 -0.018 0.000 1.759 79 W CB 0.065 29.563 29.460 0.064 0.000 1.093 79 W HN -0.212 nan 8.180 nan 0.000 0.648 80 K N 1.353 121.817 120.400 0.106 0.000 2.063 80 K HA -0.195 4.126 4.320 0.001 0.000 0.208 80 K C 2.163 178.792 176.600 0.048 0.000 1.048 80 K CA 1.630 57.960 56.287 0.072 0.000 0.928 80 K CB -0.198 32.312 32.500 0.017 0.000 0.713 80 K HN 0.128 nan 8.250 nan 0.000 0.442 81 A N 0.893 123.716 122.820 0.005 0.000 2.070 81 A HA -0.089 4.232 4.320 0.001 0.000 0.220 81 A C 1.885 179.492 177.584 0.039 0.000 1.159 81 A CA 1.025 53.063 52.037 0.003 0.000 0.656 81 A CB -0.365 18.611 19.000 -0.039 0.000 0.800 81 A HN 0.315 nan 8.150 nan 0.000 0.453 82 L N -1.506 119.770 121.223 0.087 0.000 2.492 82 L HA 0.140 4.481 4.340 0.001 0.000 0.223 82 L C 1.698 178.614 176.870 0.077 0.000 1.132 82 L CA 0.555 55.453 54.840 0.095 0.000 0.850 82 L CB -0.282 41.865 42.059 0.147 0.000 0.966 82 L HN 0.564 nan 8.230 nan 0.000 0.454 83 G N 1.212 110.060 108.800 0.080 0.000 2.147 83 G HA2 -0.280 3.681 3.960 0.001 0.000 0.244 83 G HA3 -0.280 3.681 3.960 0.001 0.000 0.244 83 G C -0.002 174.947 174.900 0.082 0.000 1.005 83 G CA -0.001 45.139 45.100 0.068 0.000 0.713 83 G HN 0.310 nan 8.290 nan 0.000 0.515 84 I N 1.305 121.945 120.570 0.118 0.000 2.465 84 I HA 0.487 4.658 4.170 0.001 0.000 0.291 84 I C 0.591 176.805 176.117 0.163 0.000 1.014 84 I CA -0.711 60.663 61.300 0.124 0.000 1.093 84 I CB 2.163 40.214 38.000 0.085 0.000 1.267 84 I HN 0.269 nan 8.210 nan 0.000 0.431 85 S N 6.963 122.753 115.700 0.150 0.000 2.480 85 S HA 0.600 5.071 4.470 0.001 0.000 0.286 85 S C -2.372 172.266 174.600 0.063 0.000 1.180 85 S CA -1.226 57.053 58.200 0.132 0.000 1.075 85 S CB 1.162 64.423 63.200 0.101 0.000 0.996 85 S HN 0.344 nan 8.310 nan 0.000 0.487 86 P HA 0.195 nan 4.420 nan 0.000 0.277 86 P C 1.202 178.222 177.300 -0.467 0.000 1.271 86 P CA -0.827 62.082 63.100 -0.318 0.000 0.795 86 P CB 0.531 32.258 31.700 0.045 0.000 1.101 87 M N -1.671 117.478 119.600 -0.752 0.000 2.358 87 M HA -0.025 4.455 4.480 0.001 0.000 0.264 87 M C 0.263 176.560 176.300 -0.006 0.000 1.064 87 M CA 1.699 56.754 55.300 -0.408 0.000 1.093 87 M CB -0.700 31.736 32.600 -0.272 0.000 1.401 87 M HN 0.371 nan 8.290 nan 0.000 0.440 88 H N 0.250 119.259 119.070 -0.101 0.000 3.037 88 H HA 0.186 4.742 4.556 0.001 0.000 0.336 88 H C -0.164 175.119 175.328 -0.074 0.000 1.323 88 H CA -0.544 55.472 56.048 -0.053 0.000 1.159 88 H CB 1.142 30.905 29.762 0.002 0.000 1.882 88 H HN 0.175 nan 8.280 nan 0.000 0.535 89 E N 1.414 121.107 120.200 -0.845 0.000 2.478 89 E HA -0.030 4.320 4.350 0.001 0.000 0.198 89 E C -0.455 175.709 176.600 -0.726 0.000 1.046 89 E CA 0.761 56.739 56.400 -0.704 0.000 0.870 89 E CB 0.285 29.549 29.700 -0.727 0.000 0.818 89 E HN 0.623 nan 8.360 nan 0.000 0.527 90 H N -0.441 118.356 119.070 -0.454 0.000 2.821 90 H HA 0.652 5.209 4.556 0.001 0.000 0.373 90 H C -1.028 174.320 175.328 0.034 0.000 1.165 90 H CA -0.741 55.237 56.048 -0.118 0.000 1.154 90 H CB 1.869 31.612 29.762 -0.031 0.000 1.765 90 H HN 0.161 nan 8.280 nan 0.000 0.549 91 A N 1.593 124.459 122.820 0.076 0.000 2.292 91 A HA 0.563 4.883 4.320 0.001 0.000 0.319 91 A C -0.590 176.897 177.584 -0.162 0.000 1.206 91 A CA -0.517 51.416 52.037 -0.173 0.000 0.835 91 A CB 0.540 19.339 19.000 -0.335 0.000 1.164 91 A HN 0.758 nan 8.150 nan 0.000 0.505 92 E N 0.523 120.603 120.200 -0.200 0.000 2.266 92 E HA 0.616 4.967 4.350 0.001 0.000 0.268 92 E C -1.371 175.188 176.600 -0.069 0.000 0.879 92 E CA -0.439 55.908 56.400 -0.088 0.000 0.762 92 E CB 2.485 32.172 29.700 -0.022 0.000 1.199 92 E HN 0.377 nan 8.360 nan 0.000 0.422 93 V N 2.746 122.655 119.914 -0.009 0.000 2.638 93 V HA 0.454 4.575 4.120 0.001 0.000 0.306 93 V C -0.798 175.370 176.094 0.123 0.000 1.052 93 V CA -0.872 61.484 62.300 0.094 0.000 0.885 93 V CB 1.876 33.778 31.823 0.131 0.000 0.999 93 V HN 0.436 nan 8.190 nan 0.000 0.424 94 V N 5.679 125.684 119.914 0.152 0.000 2.513 94 V HA 0.679 4.800 4.120 0.001 0.000 0.299 94 V C -0.559 175.694 176.094 0.266 0.000 1.035 94 V CA -0.523 61.858 62.300 0.135 0.000 0.889 94 V CB 1.459 33.359 31.823 0.129 0.000 0.988 94 V HN 0.815 nan 8.190 nan 0.000 0.440 95 F N 1.033 121.078 119.950 0.158 0.000 2.588 95 F HA 0.802 5.330 4.527 0.002 0.000 0.310 95 F C -0.260 175.645 175.800 0.175 0.000 1.082 95 F CA -0.776 57.324 58.000 0.166 0.000 0.929 95 F CB 1.557 40.666 39.000 0.182 0.000 1.254 95 F HN 0.295 nan 8.300 nan 0.000 0.455 96 T N 2.653 117.383 114.554 0.293 0.000 2.767 96 T HA 0.729 5.080 4.350 0.001 0.000 0.288 96 T C -0.125 174.752 174.700 0.294 0.000 0.963 96 T CA -0.286 61.922 62.100 0.180 0.000 1.019 96 T CB 1.065 70.012 68.868 0.132 0.000 0.923 96 T HN 0.937 nan 8.240 nan 0.000 0.468 97 A N 3.073 125.997 122.820 0.174 0.000 2.330 97 A HA 0.688 5.009 4.320 0.001 0.000 0.329 97 A C 0.635 178.234 177.584 0.025 0.000 1.135 97 A CA -0.936 51.156 52.037 0.091 0.000 0.817 97 A CB 0.115 18.959 19.000 -0.261 0.000 1.269 97 A HN 0.963 nan 8.150 nan 0.000 0.469 98 N N 0.427 119.172 118.700 0.074 0.000 2.696 98 N HA -0.153 4.588 4.740 0.001 0.000 0.249 98 N C -0.701 174.818 175.510 0.015 0.000 1.090 98 N CA 0.960 54.014 53.050 0.008 0.000 0.716 98 N CB -0.763 37.567 38.487 -0.262 0.000 1.020 98 N HN 0.755 nan 8.380 nan 0.000 0.548 99 D N -0.083 120.350 120.400 0.056 0.000 2.378 99 D HA 0.083 4.724 4.640 0.001 0.000 0.238 99 D C 0.747 177.071 176.300 0.040 0.000 1.180 99 D CA 0.642 54.667 54.000 0.041 0.000 0.895 99 D CB 0.550 41.379 40.800 0.049 0.000 1.192 99 D HN 0.229 nan 8.370 nan 0.000 0.438 100 S N -0.269 115.447 115.700 0.027 0.000 3.867 100 S HA 0.008 4.479 4.470 0.001 0.000 0.334 100 S C 0.781 175.395 174.600 0.023 0.000 1.069 100 S CA 0.578 58.792 58.200 0.023 0.000 0.977 100 S CB -1.765 61.449 63.200 0.023 0.000 0.889 100 S HN 1.203 nan 8.310 nan 0.000 0.484 101 G N 1.077 109.890 108.800 0.022 0.000 2.598 101 G HA2 -0.184 3.776 3.960 0.001 0.000 0.244 101 G HA3 -0.184 3.776 3.960 0.001 0.000 0.244 101 G C -2.772 172.148 174.900 0.035 0.000 1.302 101 G CA -0.179 44.936 45.100 0.025 0.000 0.903 101 G HN 0.690 nan 8.290 nan 0.000 0.575 102 P HA 0.520 nan 4.420 nan 0.000 0.285 102 P C -0.565 176.782 177.300 0.078 0.000 1.259 102 P CA -0.127 63.014 63.100 0.069 0.000 0.794 102 P CB 0.956 32.699 31.700 0.072 0.000 0.940 103 R N 2.224 122.802 120.500 0.131 0.000 2.651 103 R HA 0.549 4.890 4.340 0.001 0.000 0.278 103 R C -0.195 176.258 176.300 0.255 0.000 1.010 103 R CA -0.956 55.213 56.100 0.116 0.000 0.896 103 R CB 2.395 32.719 30.300 0.041 0.000 1.211 103 R HN 0.420 nan 8.270 nan 0.000 0.456 104 R N 1.592 122.174 120.500 0.137 0.000 2.428 104 R HA 0.377 4.717 4.340 0.001 0.000 0.294 104 R C -0.974 175.371 176.300 0.075 0.000 1.000 104 R CA -0.575 55.640 56.100 0.191 0.000 0.960 104 R CB 0.896 31.242 30.300 0.078 0.000 1.076 104 R HN 0.468 nan 8.270 nan 0.000 0.475 105 Y N 0.185 120.479 120.300 -0.009 0.000 2.364 105 Y HA 0.288 4.840 4.550 0.002 0.000 0.340 105 Y C 0.088 175.874 175.900 -0.190 0.000 0.975 105 Y CA -0.579 57.437 58.100 -0.140 0.000 1.089 105 Y CB 2.549 40.856 38.460 -0.255 0.000 1.192 105 Y HN 0.454 nan 8.280 nan 0.000 0.454 106 T N 5.294 119.800 114.554 -0.080 0.000 2.786 106 T HA 0.469 4.819 4.350 0.001 0.000 0.283 106 T C -0.558 174.073 174.700 -0.115 0.000 0.992 106 T CA -0.506 61.532 62.100 -0.103 0.000 0.954 106 T CB 0.376 69.188 68.868 -0.092 0.000 0.934 106 T HN 0.215 nan 8.240 nan 0.000 0.440 107 I N 3.448 123.944 120.570 -0.122 0.000 2.304 107 I HA 0.520 4.691 4.170 0.001 0.000 0.291 107 I C 0.440 176.518 176.117 -0.065 0.000 1.018 107 I CA -1.084 60.158 61.300 -0.095 0.000 1.260 107 I CB 0.422 38.375 38.000 -0.079 0.000 1.390 107 I HN 0.661 nan 8.210 nan 0.000 0.475 108 A N 5.947 128.744 122.820 -0.038 0.000 2.303 108 A HA 0.868 5.189 4.320 0.001 0.000 0.320 108 A C -0.217 177.371 177.584 0.006 0.000 1.192 108 A CA -0.518 51.505 52.037 -0.023 0.000 0.821 108 A CB 1.044 20.033 19.000 -0.018 0.000 1.188 108 A HN 0.782 nan 8.150 nan 0.000 0.492 109 A N 2.940 125.762 122.820 0.002 0.000 2.335 109 A HA 0.718 5.038 4.320 0.001 0.000 0.304 109 A C -0.809 176.805 177.584 0.050 0.000 1.118 109 A CA -0.458 51.596 52.037 0.029 0.000 0.757 109 A CB 0.504 19.488 19.000 -0.026 0.000 1.188 109 A HN 0.710 nan 8.150 nan 0.000 0.460 110 M N 3.159 122.820 119.600 0.102 0.000 2.066 110 M HA 0.433 4.913 4.480 0.001 0.000 0.340 110 M C -0.756 175.649 176.300 0.176 0.000 1.053 110 M CA 0.247 55.615 55.300 0.113 0.000 0.983 110 M CB 0.906 33.563 32.600 0.096 0.000 1.520 110 M HN 0.528 nan 8.290 nan 0.000 0.428 111 L N 1.866 123.208 121.223 0.199 0.000 2.307 111 L HA 0.732 5.073 4.340 0.001 0.000 0.284 111 L C -0.090 176.994 176.870 0.357 0.000 1.023 111 L CA -0.424 54.597 54.840 0.302 0.000 0.810 111 L CB 1.638 43.880 42.059 0.306 0.000 1.231 111 L HN 0.637 nan 8.230 nan 0.000 0.423 112 S N 2.130 117.950 115.700 0.200 0.000 2.634 112 S HA 0.454 4.924 4.470 0.001 0.000 0.296 112 S C -2.035 172.357 174.600 -0.348 0.000 1.104 112 S CA -1.092 57.013 58.200 -0.158 0.000 0.920 112 S CB 2.243 65.379 63.200 -0.106 0.000 1.111 112 S HN 0.350 nan 8.310 nan 0.000 0.493 113 P HA -0.090 nan 4.420 nan 0.000 0.216 113 P C 0.008 177.038 177.300 -0.450 0.000 1.150 113 P CA 1.579 64.223 63.100 -0.760 0.000 0.843 113 P CB 0.026 31.328 31.700 -0.664 0.000 0.787 114 Y N -2.342 117.877 120.300 -0.136 0.000 2.706 114 Y HA 0.465 5.015 4.550 0.001 0.000 0.255 114 Y C 0.511 176.392 175.900 -0.032 0.000 1.163 114 Y CA -0.175 57.898 58.100 -0.046 0.000 1.174 114 Y CB 0.758 39.180 38.460 -0.063 0.000 1.200 114 Y HN -0.192 nan 8.280 nan 0.000 0.544 115 S N 0.327 116.071 115.700 0.073 0.000 2.535 115 S HA 0.624 5.095 4.470 0.001 0.000 0.272 115 S C -1.724 172.941 174.600 0.108 0.000 1.149 115 S CA -0.517 57.690 58.200 0.011 0.000 0.888 115 S CB 0.705 63.907 63.200 0.004 0.000 1.110 115 S HN 0.235 nan 8.310 nan 0.000 0.463 116 Y N 0.040 120.372 120.300 0.052 0.000 2.571 116 Y HA 0.847 5.397 4.550 0.001 0.000 0.341 116 Y C -0.851 175.079 175.900 0.051 0.000 1.076 116 Y CA -0.970 57.166 58.100 0.060 0.000 1.029 116 Y CB 1.245 39.751 38.460 0.077 0.000 1.308 116 Y HN 0.401 nan 8.280 nan 0.000 0.461 117 S N 1.536 117.397 115.700 0.268 0.000 2.519 117 S HA 0.664 5.134 4.470 0.001 0.000 0.309 117 S C -0.897 173.844 174.600 0.235 0.000 1.100 117 S CA -0.709 57.595 58.200 0.174 0.000 1.059 117 S CB 1.330 64.585 63.200 0.091 0.000 1.008 117 S HN 0.847 nan 8.310 nan 0.000 0.478 118 T N 0.095 114.785 114.554 0.227 0.000 2.881 118 T HA 0.689 5.039 4.350 0.001 0.000 0.291 118 T C -0.629 174.138 174.700 0.111 0.000 0.990 118 T CA -0.635 61.572 62.100 0.178 0.000 0.976 118 T CB 1.361 70.367 68.868 0.228 0.000 0.970 118 T HN 0.340 nan 8.240 nan 0.000 0.438 119 T N 2.545 117.137 114.554 0.064 0.000 2.841 119 T HA 0.743 5.093 4.350 0.001 0.000 0.283 119 T C -0.307 174.395 174.700 0.004 0.000 1.000 119 T CA -0.709 61.412 62.100 0.035 0.000 0.977 119 T CB 1.509 70.388 68.868 0.018 0.000 0.979 119 T HN 1.043 nan 8.240 nan 0.000 0.446 120 A N 2.728 125.544 122.820 -0.007 0.000 2.260 120 A HA 0.691 5.012 4.320 0.001 0.000 0.314 120 A C -0.372 177.153 177.584 -0.099 0.000 1.257 120 A CA -0.556 51.444 52.037 -0.063 0.000 0.871 120 A CB 0.445 19.425 19.000 -0.034 0.000 1.166 120 A HN 0.674 nan 8.150 nan 0.000 0.522 121 V N 4.101 123.935 119.914 -0.134 0.000 2.347 121 V HA 0.356 4.477 4.120 0.001 0.000 0.280 121 V C -0.342 175.601 176.094 -0.250 0.000 1.021 121 V CA -0.350 61.863 62.300 -0.146 0.000 0.847 121 V CB 1.281 33.044 31.823 -0.100 0.000 0.990 121 V HN 0.611 nan 8.190 nan 0.000 0.444 122 V N 4.867 124.602 119.914 -0.298 0.000 2.378 122 V HA 0.637 4.757 4.120 0.001 0.000 0.288 122 V C 0.243 176.177 176.094 -0.268 0.000 1.016 122 V CA -0.362 61.655 62.300 -0.472 0.000 0.840 122 V CB 1.903 33.356 31.823 -0.616 0.000 0.994 122 V HN 0.984 nan 8.190 nan 0.000 0.431 123 T N 0.721 115.145 114.554 -0.217 0.000 2.908 123 T HA 0.511 4.862 4.350 0.001 0.000 0.290 123 T C -0.596 174.059 174.700 -0.075 0.000 1.034 123 T CA -0.830 61.201 62.100 -0.114 0.000 1.010 123 T CB 2.042 70.865 68.868 -0.076 0.000 1.068 123 T HN 0.401 nan 8.240 nan 0.000 0.481 124 N N 3.284 121.956 118.700 -0.045 0.000 2.457 124 N HA 0.442 5.182 4.740 0.001 0.000 0.250 124 N C -1.951 173.556 175.510 -0.004 0.000 0.982 124 N CA -1.430 51.610 53.050 -0.017 0.000 0.941 124 N CB 0.595 39.073 38.487 -0.015 0.000 1.120 124 N HN 0.634 nan 8.380 nan 0.000 0.505 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.109 63.100 0.015 0.000 0.800 125 P CB 0.000 31.717 31.700 0.029 0.000 0.726